Hi RDkiters, I have a sdf file attached(2 molecules only) and when i want to do simple printing of the mol using code below i am getting an error not sure what is wrong with the file
>>> from rdkit import Chem
>>> suppl = Chem.SDMolSupplier('data.sdf')
>>> for mol in suppl:
... print mol
...
[21:15:14] ERROR: Cannot convert to int on line 4
[21:15:14] ERROR: moving to the begining of the next molecule
None
[21:15:14] ERROR: Cannot convert to int on line 106
[21:15:14] ERROR: moving to the begining of the next molecule
Any help on this problem ?
Abhik Seal
Indiana University Bloomington
School of Informatics and Computing
Cheminformatics and Chemgenomics group <http://registratio54.wix.com/ccrg>
[email protected]
http://mypage.iu.edu/~abseal/index.htm
data.sdf
Description: Binary data
------------------------------------------------------------------------------ Want fast and easy access to all the code in your enterprise? Index and search up to 200,000 lines of code with a free copy of Black Duck Code Sight - the same software that powers the world's largest code search on Ohloh, the Black Duck Open Hub! Try it now. http://p.sf.net/sfu/bds
_______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
